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ASINEX-ZINC04966759

 MMsINC code: MMs00415567
Type: Neutral
Formula: C20H22N6OS
SMILES:   s1c(nnc1NC(=O)C1CCN(CC1)c1nc(cc(n1)C)-c1ccccc1)C
InChI:   InChI=1/C20H22N6OS/c1-13-12-17(15-6-4-3-5-7-15)22-19(21-13)26-10-8-16(9-11-26)18(27)23-20-25-24-14(2)28-20/h3-7,12,16H,8-11H2,1-2H3,(H,23,25,27)

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Potential Energy
Epot(MMFF94)=83.8952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.503 g/mol  logS: -5.76125  SlogP: 3.46704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178208  Sterimol/B1: 2.20445  Sterimol/B2: 3.03854  Sterimol/B3: 3.5258
  Sterimol/B4: 9.79709  Sterimol/L: 21.2596 
 
 Surface and Volume Properties
  Accessible surface: 676.381  Positive charged surface: 408.63  Negative charged surface: 262.159  Volume: 369.25
  Hydrophobic surface: 558.629  Hydrophilic surface: 117.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.